(3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid

C12H15BrFN3O3 — CID 68515652

IUPAC(3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)O)C[C@@H]2F)cc1Br
InChIInChI=1S/C12H15BrFN3O3/c1-6-7(13)4-10(15-6)11(18)16-9-2-3-17(12(19)20)5-8(9)14/h4,8-9,15H,2-3,5H2,1H3,(H,16,18)(H,19,20)/t8-,9+/m0/s1
InChIKeyNXQKCDMMZNQQQQ-DTWKUNHWSA-N
MW348.17 g/mol
LogP1.91
Rot. Bonds2

About (3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid

(3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 68515652) has the molecular formula C12H15BrFN3O3 and a molecular weight of 348.17 g/mol. Its IUPAC name is (3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid
PubChem CID68515652
Molecular FormulaC12H15BrFN3O3
Molecular Weight348.17 g/mol
Exact Mass347.03
IUPAC Name(3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)O)C[C@@H]2F)cc1Br
InChIInChI=1S/C12H15BrFN3O3/c1-6-7(13)4-10(15-6)11(18)16-9-2-3-17(12(19)20)5-8(9)14/h4,8-9,15H,2-3,5H2,1H3,(H,16,18)(H,19,20)/t8-,9+/m0/s1
InChIKeyNXQKCDMMZNQQQQ-DTWKUNHWSA-N
XLogP1.91
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid (CID 68515652) is (3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)O)C[C@@H]2F)cc1Br.
What is the InChIKey of (3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is NXQKCDMMZNQQQQ-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H15BrFN3O3/c1-6-7(13)4-10(15-6)11(18)16-9-2-3-17(12(19)20)5-8(9)14/h4,8-9,15H,2-3,5H2,1H3,(H,16,18)(H,19,20)/t8-,9+/m0/s1.
What are the key properties of (3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid?
(3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 348.17 g/mol, XLogP of 1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(4-bromo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 68515652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).